N-{4-hydroxy-3-[(2H3)methylsulfanyl]phenyl}acetamide

• ChemBase ID: 174351
• Molecular Formular: C9H11NO2S
• Molecular Mass: 197.25414
• Monoisotopic Mass: 197.0510496
• SMILES: c1(ccc(cc1SC)NC(=O)C)O
• Canonical SMILES: CSc1cc(ccc1O)NC(=O)C
• InChI: InChI=1S/C9H11NO2S/c1-6(11)10-7-3-4-8(12)9(5-7)13-2/h3-5,12H,1-2H3,(H,10,11)
• InChIKey: KNDKLDWGYWQCCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-hydroxy-3-[(^2H₃)methylsulfanyl]phenyl}acetamide
• IUPAC Traditional name: N-{4-hydroxy-3-[(^2H₃)methylsulfanyl]phenyl}acetamide
• Synonyms: N-[4-Hydroxy-3-(methylthio)phenyl]acetamide; 4'-Hydroxy-3'-(methylthio)acetanilide; 3-(Methylthio)paracetamol; S-Methyl-d3-thioacetaminophen

Database IDs

• CAS Number: 1215669-56-9
• PubChem SID: 164230261
• PubChem CID: 45039902

CALCULATED PROPERTIES

• Acid pKa: 9.176028
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.535517
• LogD (pH = 7.4): 1.5284412
• Log P: 1.535608
• Molar Refractivity: 55.6608 cm^3
• Polarizability: 20.702787 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 133-135°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - M330612

A Labelled metabolite of Acetaminophen.